5-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-2-ol

• ChemBase ID: 645430
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)c2cnc(cc2)O)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H31N3O2/c1-18(2)20-6-4-19(5-7-20)15-26-12-3-10-24(16-26)11-13-27(17-24)23(29)21-8-9-22(28)25-14-21/h4-9,14,18H,3,10-13,15-17H2,1-2H3,(H,25,28)
• InChIKey: LMRBMILYEDFKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-2-ol
• IUPAC Traditional name: 5-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• Synonyms: 5-{[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.282853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72832423
• LogD (pH = 7.4): 2.3752258
• Log P: 3.6554174
• Molar Refractivity: 116.6523 cm^3
• Polarizability: 44.553963 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -5.44